luisico / clusteringLinks
VMD plugin to calculate and visualize clusters of conformations for a trajectory
☆23Updated 7 years ago
Alternatives and similar repositories for clustering
Users that are interested in clustering are comparing it to the libraries listed below
Sorting:
- Analysis of non-covalent interactions in MD trajectories☆66Updated 11 months ago
- Protocols and tools to run (automated) atomistic simulations of enzyme-ligand systems☆21Updated 4 years ago
- Fully automated high-throughput MD pipeline☆86Updated this week
- Open-source online virtual screening tools for large databases☆34Updated last week
- ☆28Updated 7 months ago
- Computational Chemistry Workflows☆56Updated 3 years ago
- PyRod - Tracing water molecules in molecular dynamics simulations☆55Updated last month
- a VMD plugin for binding affinity prediction using end-point free energy methods☆27Updated 9 years ago
- ☆18Updated 4 years ago
- Biobb (BioExcel building blocks) packages are Python building blocks that create new layer of compatibility and interoperability over pop…☆63Updated this week
- Full automation of relative protein-ligand binding free energy calculations in GROMACS☆46Updated 4 years ago
- Utilities to assist with Amber Molecular Dynamics structure preparation and MMPBSA.py energy methods☆19Updated 6 years ago
- MD pharmacophores and virtual screening☆34Updated 2 years ago
- Tool suite for analysing molecular dynamics trajectories using network analysis and PRS☆52Updated 6 months ago
- (Windows) AMDock: Assisted molecular docking with AutoDock4 and AutoDockVina☆67Updated 3 years ago
- Python tutorial for estimating and clustering free energy landscapes with InfleCS.☆30Updated 3 years ago
- ☆35Updated last year
- ☆66Updated 2 months ago
- Fully automated docking pipeline (can be run in distributed environments)☆53Updated this week
- pyCHARMM tutorial, documentation and examples. This repository contains materials originally from the pyCHARMM Workshop run at the Univer…☆72Updated this week
- Collection of Python scripts to setup and run simulations with OpenMM☆17Updated 5 years ago
- Random Acceleration Molecular Dynamics in GROMACS☆41Updated last year
- moldrug (AKA mouse) is a Python package for drug-oriented optimization on the chemical space ☆39Updated last month
- Simulation-Enabled Estimation of Kinetic Rates - Version 2☆33Updated 2 weeks ago
- A collections of scripts for working molecular dynamics simulations☆44Updated 4 months ago
- MDplot: Visualise Molecular Dynamics☆30Updated 3 years ago
- Wrapper script for preparing explicitly solvated systems for molecular dynamics simulations with Amber.☆17Updated last year
- A Consensus Docking Plugin for PyMOL☆79Updated last year
- Screening protocol with AUTODOCK-GPU☆14Updated 2 years ago
- ☆25Updated last year